Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
Abstract It has been extremely difficult for conventional computational approaches to reliably predict the properties of multi-reference systems (i.e., systems possessing radical character) at the nanoscale. To resolve this, we employ thermally-assisted-occupation density functional theory (TAO-DFT)...
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| Autores principales: | , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2018
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/819a8b12bbfd489a89498d42a0086983 |
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| Sumario: | Abstract It has been extremely difficult for conventional computational approaches to reliably predict the properties of multi-reference systems (i.e., systems possessing radical character) at the nanoscale. To resolve this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to predict the electronic and hydrogen storage properties of Li-terminated linear boron chains (Li2B n ), with n boron atoms (n = 6, 8, …, and 16). From our TAO-DFT results, Li2B n , which possess radical character, can bind up to 4 H2 molecules per Li, with the binding energies in the desirable regime (between 20 and 40 kJ/mol per H2). The hydrogen gravimetric storage capacities of Li2B n range from 7.9 to 17.0 wt%, achieving the ultimate goal of the United States Department of Energy. Accordingly, Li2B n could be promising media for storing and releasing H2 at temperatures much higher than the boiling point of liquid nitrogen. |
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